6-{[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 465360
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: c12c(c(=O)[nH]c(n1)CN1C[C@H]3[C@@H](C1)C[C@@H]([C@@H](C3)O)O)cnn2C
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H21N5O3/c1-19-14-10(4-16-19)15(23)18-13(17-14)7-20-5-8-2-11(21)12(22)3-9(8)6-20/h4,8-9,11-12,21-22H,2-3,5-7H2,1H3,(H,17,18,23)/t8-,9+,11+,12-
• InChIKey: VECQREYJEGYWFM-CDJYRKNRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-{[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]methyl}-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-{[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]methyl}-1-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.988338
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7325814
• LogD (pH = 7.4): -1.7820913
• Log P: -1.7183776
• Molar Refractivity: 95.8906 cm^3
• Polarizability: 31.53945 Å^3
• Polar Surface Area: 102.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.2
• LOG S: -0.96
• Polar Surface Area: 107.27 Å^2
• Rotatable Bonds: 2